2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 500124
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C22H28N4OS/c1-18-5-6-22(26-9-3-8-23-26)19(14-18)15-24-10-11-25(20(16-24)7-12-27)17-21-4-2-13-28-21/h2-6,8-9,13-14,20,27H,7,10-12,15-17H2,1H3
• InChIKey: XGINSEBYILGQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56263
• LogD (pH = 7.4): 2.3173575
• Log P: 3.4279814
• 摩尔折射率: 116.3841 cm^3
• 极化性: 45.092377 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.05
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7